5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile

C18H21N3O3 — CID 136512190

IUPAC5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIInChI=1S/C18H21N3O3/c1-17(2,12-19)8-5-10-21-15(22)18(20-16(21)23)9-11-24-14-7-4-3-6-13(14)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23)
InChIKeyKFZUFBKXTIKKCM-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.55
Rot. Bonds4

About 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile

5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile (PubChem CID 136512190) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile
PubChem CID136512190
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIInChI=1S/C18H21N3O3/c1-17(2,12-19)8-5-10-21-15(22)18(20-16(21)23)9-11-24-14-7-4-3-6-13(14)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23)
InChIKeyKFZUFBKXTIKKCM-UHFFFAOYSA-N
XLogP2.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(4R)-3'-(trimethylsilylmethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 99804409
(4R)-3'-[(4-tert-butylphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2442704
2-[2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)ethoxy]benzonitrile
CID 136577003
3'-(2-phenoxyethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4876938
2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 3761688
(4S)-3'-[2-(4-methoxyphenoxy)ethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 8005827
(4S)-3'-[2-(4-tert-butylphenyl)-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 51488858
N-(2-cyanoethyl)-2-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-N-methylacetamide
CID 43011070
(4S)-3'-[(2-chlorophenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 2516578
2,2-dimethyl-5-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)pentanenitrile
CID 65257745
2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 40791325
N-benzyl-N-tert-butyl-2-[(4S)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7640156

Frequently Asked Questions

What is the IUPAC name of 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile (CID 136512190) is 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN1C(=O)NC2(CCOc3ccccc32)C1=O.
What is the InChIKey of 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile?
The InChIKey is KFZUFBKXTIKKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-17(2,12-19)8-5-10-21-15(22)18(20-16(21)23)9-11-24-14-7-4-3-6-13(14)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23).
What are the key properties of 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile?
5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile has a molecular weight of 327.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 136512190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).